2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride

C24H20ClN3 — CID 169493122

IUPAC2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride
SMILESC=Cc1ccc(C[n+]2cn(Cc3ccccc3C#N)c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C24H20N3.ClH/c1-2-19-11-13-20(14-12-19)16-26-18-27(24-10-6-5-9-23(24)26)17-22-8-4-3-7-21(22)15-25;/h2-14,18H,1,16-17H2;1H/q+1;/p-1
InChIKeyUVIAIUFCMIDOEL-UHFFFAOYSA-M
MW385.90 g/mol
LogP1.54
Rot. Bonds5

About 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride

2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride (PubChem CID 169493122) has the molecular formula C24H20ClN3 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride.

Molecular Properties

Compound Name2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride
PubChem CID169493122
Molecular FormulaC24H20ClN3
Molecular Weight385.90 g/mol
Exact Mass385.13
IUPAC Name2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride
SMILESC=Cc1ccc(C[n+]2cn(Cc3ccccc3C#N)c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C24H20N3.ClH/c1-2-19-11-13-20(14-12-19)16-26-18-27(24-10-6-5-9-23(24)26)17-22-8-4-3-7-21(22)15-25;/h2-14,18H,1,16-17H2;1H/q+1;/p-1
InChIKeyUVIAIUFCMIDOEL-UHFFFAOYSA-M
XLogP1.54
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
CID 139241002
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
CID 10545631
2-[[2-[2-(4-chlorophenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561434
2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
CID 139073992
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
2-[[2-[2-(4-methoxyphenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561426
2-[[6-(aminomethyl)indol-1-yl]methyl]benzonitrile
CID 102916437
1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 51056529
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride?
The IUPAC name of 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride (CID 169493122) is 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride.
What is the SMILES notation for 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride?
The canonical SMILES for 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride is C=Cc1ccc(C[n+]2cn(Cc3ccccc3C#N)c3ccccc32)cc1.[Cl-].
What is the InChIKey of 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride?
The InChIKey is UVIAIUFCMIDOEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N3.ClH/c1-2-19-11-13-20(14-12-19)16-26-18-27(24-10-6-5-9-23(24)26)17-22-8-4-3-7-21(22)15-25;/h2-14,18H,1,16-17H2;1H/q+1;/p-1.
What are the key properties of 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride?
2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride has a molecular weight of 385.90 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride is sourced from PubChem (CID 169493122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).